2,4-dimethyl-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 765610
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)Cc1ncccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-15-13-19(25-16(2)24-15)21(28)26-10-6-17(7-11-26)20-23-9-12-27(20)14-18-5-3-4-8-22-18/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3
• InChIKey: BBLHLICQPCSQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-6-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7618044
• LogD (pH = 7.4): 1.518828
• Log P: 1.5483036
• 摩尔折射率: 106.4599 cm^3
• 极化性: 40.25744 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.12
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4